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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase' AND taxid = 10116   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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Article
n/an/a 360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a 720n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50172756
PNG
(Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...)
Show SMILES CN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
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KEGG
PC cid
PC sid
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Article
n/an/a 5.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50414919
PNG
(CHEMBL571699)
Show SMILES CN1CCN(CC1)C(=S)SSC(=S)N1CCN(C)CC1
Show InChI InChI=1S/C12H22N4S4/c1-13-3-7-15(8-4-13)11(17)19-20-12(18)16-9-5-14(2)6-10-16/h3-10H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
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Article
PubMed
n/an/a 1.58E+4n/an/an/an/an/an/a



Universite Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ALDH activity in liver mitochondria


J Med Chem 52: 7310-4 (2009)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50058655
PNG
(1,1',1'',1'''-[disulfanediylbis(carbonothioylnitri...)
Show SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC
Show InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 3.98E+4n/an/an/an/an/an/a



Universite Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ALDH activity in liver mitochondria


J Med Chem 52: 7310-4 (2009)

More data for this
Ligand-Target Pair